Ergothioneine
IUPAC name: (2)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
CAS Number: 497-30-3
Class: Amino acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
[O-]C(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c(=S)[nH]1
Physicochemical Properties
| Formula |
C9H15N3O2S |
| Molecular wieght(g/mol) |
229.30 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
5 |
| Fraction Csp3 |
0.56 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
57.18 |
| TPSA (square Angstrom) |
103.80 |
Lipophilicity
| iLOGP |
-2.09 |
| XLOGP3 |
-0.30 |
| WLOGP |
-0.56 |
| MLOGP |
-4.29 |
| Silicos-IT LOGP |
1.88 |
| Consensus LOGP |
-1.07 |
Water Solubility
| ESOL |
|
| LogS |
-1.06 |
Solubility(mg/ml) |
2.02E+01 |
Solubility(mol/l) |
8.80E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.42 |
Solubility(mg/ml) |
8.72E+00 |
Solubility(mol/l) |
3.80E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.40 |
Solubility(mg/ml) |
9.17E-01 |
Solubility(mol/l) |
4.00E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.91 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.80 |
